ethyl 2-hydroxy-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate

C14H16F3NO3 — CID 143868259

IUPACethyl 2-hydroxy-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CCN(c2cccc(C(F)(F)F)c2)C1O
InChIInChI=1S/C14H16F3NO3/c1-2-21-13(20)11-6-7-18(12(11)19)10-5-3-4-9(8-10)14(15,16)17/h3-5,8,11-12,19H,2,6-7H2,1H3
InChIKeyKBMIYIWMGSKLFD-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.41
Rot. Bonds3

About ethyl 2-hydroxy-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate

ethyl 2-hydroxy-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate (PubChem CID 143868259) has the molecular formula C14H16F3NO3 and a molecular weight of 303.28 g/mol. Its IUPAC name is ethyl 2-hydroxy-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-hydroxy-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
PubChem CID143868259
Molecular FormulaC14H16F3NO3
Molecular Weight303.28 g/mol
Exact Mass303.11
IUPAC Nameethyl 2-hydroxy-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CCN(c2cccc(C(F)(F)F)c2)C1O
InChIInChI=1S/C14H16F3NO3/c1-2-21-13(20)11-6-7-18(12(11)19)10-5-3-4-9(8-10)14(15,16)17/h3-5,8,11-12,19H,2,6-7H2,1H3
InChIKeyKBMIYIWMGSKLFD-UHFFFAOYSA-N
XLogP2.41
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate?
The IUPAC name of ethyl 2-hydroxy-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate (CID 143868259) is ethyl 2-hydroxy-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 2-hydroxy-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 2-hydroxy-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate is CCOC(=O)C1CCN(c2cccc(C(F)(F)F)c2)C1O.
What is the InChIKey of ethyl 2-hydroxy-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate?
The InChIKey is KBMIYIWMGSKLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO3/c1-2-21-13(20)11-6-7-18(12(11)19)10-5-3-4-9(8-10)14(15,16)17/h3-5,8,11-12,19H,2,6-7H2,1H3.
What are the key properties of ethyl 2-hydroxy-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate?
ethyl 2-hydroxy-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate has a molecular weight of 303.28 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 143868259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).